Compound Detail
CHEMBL4645040
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Nc1ccccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL4645040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCXUHPCRPNEURY-KESTWPANSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
4.41
ALogP
5
HBA
4
HBD
130.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of HDAC1 (unknown origin) | 32088129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32088129 | 10.1016/j.bmcl.2020.127036 | Poly [ADP-ribose] polymerase 1 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | Histone deacetylase 1 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | K562 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | MCF7 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine